61155
  -OEChem-09042104143D

 22 22  0     0  0  0  0  0  0999 V2000
    1.2369   -0.1196    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    1.9141   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -0.9063   -1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.3103    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    0.7101   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -1.5392    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.5020   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -1.7475    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -0.7269   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.4661   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    2.9105    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -0.2209    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -2.3385    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    1.2922   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -2.7042    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -0.8891   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.1623    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    3.8080    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    2.5680    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.8373    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -0.4861   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -0.8431    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61155

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
10
13
16
9
5
3
7
17
6
4
14
12
18
1
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 0.66
11 0.28
12 0.06
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.36
3 -0.57
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000EEE300000002

> <PUBCHEM_MMFF94_ENERGY>
43.5565

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17402897120539440789
12423570 1 12147494666804780291
12716758 59 18052259501211415430
12897270 3 18411138013416217358
13024252 1 17675928677009223659
14614273 12 17898280611307517261
15490181 7 17547018428938405817
161256 15 17828770882396166307
16945 1 18338241457398430103
193761 8 17544750136819432619
19837323 101 18122915221918190065
20201158 50 18341891900580442102
20711985 344 18196948685754101154
21061003 4 18272098248165233946
22213442 358 18195807590237186534
22802520 49 18055928592761443262
23402539 116 18339626868067281654
23552423 10 17679865091908670543
23557571 272 18413116060852069662
23559900 14 18337380562228957018
2748010 2 17755009036935317407
353137 74 18190173482181894333
4369600 1 18336811048837461507
4663303 62 17982447406054060265
7364860 26 17909549802523195241
81228 2 18339373945817052400

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.01
2.27
0.9
2.59
1.97
-0.09
-1.62
-0.38
-0.75
0.42
0.16
-0.08
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.835

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$